6-iodo-2-methylsulfanyl-1-[[4-(2-phenylethyl)phenyl]methyl]indol-4-ol

C24H22INOS — CID 54265053

IUPAC6-iodo-2-methylsulfanyl-1-[[4-(2-phenylethyl)phenyl]methyl]indol-4-ol
SMILESCSc1cc2c(O)cc(I)cc2n1Cc1ccc(CCc2ccccc2)cc1
InChIInChI=1S/C24H22INOS/c1-28-24-15-21-22(13-20(25)14-23(21)27)26(24)16-19-11-9-18(10-12-19)8-7-17-5-3-2-4-6-17/h2-6,9-15,27H,7-8,16H2,1H3
InChIKeyRGEHJGHCMJGCIP-UHFFFAOYSA-N
MW499.42 g/mol
LogP6.51
Rot. Bonds6

About 6-iodo-2-methylsulfanyl-1-[[4-(2-phenylethyl)phenyl]methyl]indol-4-ol

6-iodo-2-methylsulfanyl-1-[[4-(2-phenylethyl)phenyl]methyl]indol-4-ol (PubChem CID 54265053) has the molecular formula C24H22INOS and a molecular weight of 499.42 g/mol. Its IUPAC name is 6-iodo-2-methylsulfanyl-1-[[4-(2-phenylethyl)phenyl]methyl]indol-4-ol.

Molecular Properties

Compound Name6-iodo-2-methylsulfanyl-1-[[4-(2-phenylethyl)phenyl]methyl]indol-4-ol
PubChem CID54265053
Molecular FormulaC24H22INOS
Molecular Weight499.42 g/mol
Exact Mass499.05
IUPAC Name6-iodo-2-methylsulfanyl-1-[[4-(2-phenylethyl)phenyl]methyl]indol-4-ol
SMILESCSc1cc2c(O)cc(I)cc2n1Cc1ccc(CCc2ccccc2)cc1
InChIInChI=1S/C24H22INOS/c1-28-24-15-21-22(13-20(25)14-23(21)27)26(24)16-19-11-9-18(10-12-19)8-7-17-5-3-2-4-6-17/h2-6,9-15,27H,7-8,16H2,1H3
InChIKeyRGEHJGHCMJGCIP-UHFFFAOYSA-N
XLogP6.51
TPSA25.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.42
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-iodo-2-methylsulfanyl-1-[[4-(2-phenylethyl)phenyl]methyl]indol-4-ol?
The IUPAC name of 6-iodo-2-methylsulfanyl-1-[[4-(2-phenylethyl)phenyl]methyl]indol-4-ol (CID 54265053) is 6-iodo-2-methylsulfanyl-1-[[4-(2-phenylethyl)phenyl]methyl]indol-4-ol.
What is the SMILES notation for 6-iodo-2-methylsulfanyl-1-[[4-(2-phenylethyl)phenyl]methyl]indol-4-ol?
The canonical SMILES for 6-iodo-2-methylsulfanyl-1-[[4-(2-phenylethyl)phenyl]methyl]indol-4-ol is CSc1cc2c(O)cc(I)cc2n1Cc1ccc(CCc2ccccc2)cc1.
What is the InChIKey of 6-iodo-2-methylsulfanyl-1-[[4-(2-phenylethyl)phenyl]methyl]indol-4-ol?
The InChIKey is RGEHJGHCMJGCIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22INOS/c1-28-24-15-21-22(13-20(25)14-23(21)27)26(24)16-19-11-9-18(10-12-19)8-7-17-5-3-2-4-6-17/h2-6,9-15,27H,7-8,16H2,1H3.
What are the key properties of 6-iodo-2-methylsulfanyl-1-[[4-(2-phenylethyl)phenyl]methyl]indol-4-ol?
6-iodo-2-methylsulfanyl-1-[[4-(2-phenylethyl)phenyl]methyl]indol-4-ol has a molecular weight of 499.42 g/mol, XLogP of 6.51, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-iodo-2-methylsulfanyl-1-[[4-(2-phenylethyl)phenyl]methyl]indol-4-ol is sourced from PubChem (CID 54265053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).